| SpectraBase Compound ID | CE8EJAznkFr |
|---|---|
| InChI | InChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-55-47(75)44(72)39(28-67)86-64(55)82-30-41-51(91-59(79)32(6)14-3)54(92-60(80)33(7)15-4)49(77)63(88-41)94-52-45(73)40(29-68)87-66(95-56-46(74)43(71)36(10)83-65(56)85-38)57(52)96-62-48(76)53(93-61(81)34(8)35(9)69)50(37(11)84-62)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57+,62+,63-,64-,65+,66-/m0/s1 |
| InChIKey | OBFQLSAPCYUFRB-BCUVSEPRSA-N |
| Mol Weight | 1383.6 g/mol |
| Molecular Formula | C66H110O30 |
| Exact Mass | 1382.708192 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6UstTV9AeKQ |
|---|---|
| Name | CALYSOLIN_III;11-S-JALAPINOLIC_ACID_11-O-(3-O-2-S,3-S-NILOYL,4-O-TIGLOYL)-ALPHA-L-RHAMNOPYRANOSYL-(1->2)-[O-BETA-D-GLUCOPYRANOSYL- |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C66H110O30 |
| InChI | InChI=1S/C66H110O30/c1-12-16-22-25-38-26-23-20-18-17-19-21-24-27-42(70)89-55-47(75)44(72)39(28-67)86-64(55)82-30-41-51(91-59(79)32(6)14-3)54(92-60(80)33(7)15-4)49(77)63(88-41)94-52-45(73)40(29-68)87-66(95-56-46(74)43(71)36(10)83-65(56)85-38)57(52)96-62-48(76)53(93-61(81)34(8)35(9)69)50(37(11)84-62)90-58(78)31(5)13-2/h13,32-41,43-57,62-69,71-77H,12,14-30H2,1-11H3/b31-13+/t32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57+,62+,63-,64-,65+,66-/m0/s1 |
| InChIKey | OBFQLSAPCYUFRB-BCUVSEPRSA-N |
| Literature Reference Author | A.TAKIGAWA,H.MUTO,K.KABATA,M.OKAWA,J.KINJO,H.YOSHIMITSU,T.NO HARA,M.ONO |
| Literature Reference Citation | J.NAT.PROD.,74,2414(2011) |
| Literature Reference DOI | 10.1021/np2006378 |
| Molecular Weight | 1383.581 g/mol |
| Sample ID | 39544 |
| Solvent | C5D5N |